N-(2-chloroethyl)-N-[2-(3-methylbutoxy)ethyl]propan-1-amine

C12H26ClNO — CID 63386740

IUPACN-(2-chloroethyl)-N-[2-(3-methylbutoxy)ethyl]propan-1-amine
SMILESCCCN(CCCl)CCOCCC(C)C
InChIInChI=1S/C12H26ClNO/c1-4-7-14(8-6-13)9-11-15-10-5-12(2)3/h12H,4-11H2,1-3H3
InChIKeyFJURNRXIXYLRND-UHFFFAOYSA-N
MW235.80 g/mol
LogP3.00
Rot. Bonds10

About N-(2-chloroethyl)-N-[2-(3-methylbutoxy)ethyl]propan-1-amine

N-(2-chloroethyl)-N-[2-(3-methylbutoxy)ethyl]propan-1-amine (PubChem CID 63386740) has the molecular formula C12H26ClNO and a molecular weight of 235.80 g/mol. Its IUPAC name is N-(2-chloroethyl)-N-[2-(3-methylbutoxy)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-(2-chloroethyl)-N-[2-(3-methylbutoxy)ethyl]propan-1-amine
PubChem CID63386740
Molecular FormulaC12H26ClNO
Molecular Weight235.80 g/mol
Exact Mass235.17
IUPAC NameN-(2-chloroethyl)-N-[2-(3-methylbutoxy)ethyl]propan-1-amine
SMILESCCCN(CCCl)CCOCCC(C)C
InChIInChI=1S/C12H26ClNO/c1-4-7-14(8-6-13)9-11-15-10-5-12(2)3/h12H,4-11H2,1-3H3
InChIKeyFJURNRXIXYLRND-UHFFFAOYSA-N
XLogP3.00
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.80
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze N-(2-chloroethyl)-N-[2-(3-methylbutoxy)ethyl]propan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-N-[2-(3-methylbutoxy)ethyl]propan-1-amine?
The IUPAC name of N-(2-chloroethyl)-N-[2-(3-methylbutoxy)ethyl]propan-1-amine (CID 63386740) is N-(2-chloroethyl)-N-[2-(3-methylbutoxy)ethyl]propan-1-amine.
What is the SMILES notation for N-(2-chloroethyl)-N-[2-(3-methylbutoxy)ethyl]propan-1-amine?
The canonical SMILES for N-(2-chloroethyl)-N-[2-(3-methylbutoxy)ethyl]propan-1-amine is CCCN(CCCl)CCOCCC(C)C.
What is the InChIKey of N-(2-chloroethyl)-N-[2-(3-methylbutoxy)ethyl]propan-1-amine?
The InChIKey is FJURNRXIXYLRND-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26ClNO/c1-4-7-14(8-6-13)9-11-15-10-5-12(2)3/h12H,4-11H2,1-3H3.
What are the key properties of N-(2-chloroethyl)-N-[2-(3-methylbutoxy)ethyl]propan-1-amine?
N-(2-chloroethyl)-N-[2-(3-methylbutoxy)ethyl]propan-1-amine has a molecular weight of 235.80 g/mol, XLogP of 3.00, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-N-[2-(3-methylbutoxy)ethyl]propan-1-amine is sourced from PubChem (CID 63386740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).